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CHEBI:182431 - Scopolamine-N-butyl

ChEBI IDCHEBI:182431
ChEBI NameScopolamine-N-butyl
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FormulaC21H30NO4
Net Charge+1
Average Mass360.474
Monoisotopic Mass360.21693
SMILES[H][C@]12CC(OC(=O)C(CO)c3ccccc3)C[C@@]([H])([C@H]3O[C@H]31)[N+]2(C)CCCC
InChIInChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16?,17-,18-,19-,20+,22?/m0/s1
InChIKeyYBCNXCRZPWQOBR-FAQYLHNASA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Scopolamine-N-butyl (CHEBI:182431) is a 3-hydroxy carboxylic acid (CHEBI:61355)
IUPAC Name 
[(1S,2S,4R,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
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